ContaminantDB: Showing structure for CHEM063376: 4-Bromo-3-chloroaniline

88888
  -OEChem-09212611293D

14 14  0     0  0  0  0  0  0999 V2000
   -2.9161    1.0416   -0.0011 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -2.1101    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.3703   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -0.0640   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.0911   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.2669    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.7873   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    1.5707    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    0.5437    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -2.1275   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    2.0761    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.6144    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.3744   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -1.3349   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88888

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.18
3 -0.9
4 0.1
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 3 cation
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00015B3800000001

> <PUBCHEM_MMFF94_ENERGY>
29.829

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12113068468049259235
14325111 11 18338797814856893221
15310529 11 16660642895400528572
16945 1 18410575041734673860
193761 8 18194682806953379461
21040471 1 18410575050414318209
23235685 24 18340199683333812737
23402655 69 18051113810760619821
23552423 10 18116151249912172558
2748010 2 18267865158383945980
29004967 10 18189063001160360129
5084963 1 18128261279401834979
68250623 7 18264496263314583382

> <PUBCHEM_SHAPE_MULTIPOLES>
188.05
3.61
2
0.63
0.12
0.6
0
-0.31
0
-0.97
0
-0.08
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.912

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063376: 4-Bromo-3-chloroaniline

Structure for CHEM063376: 4-Bromo-3-chloroaniline